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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: 107745-73-3, Hp-beta-cd, 2-hydroxypropyl-, A-cyclodextrin, 6a,6b,6c,6d,6e,6f,6g-heptakis-o-(2-hydroxypropyl)-beta-cyclodextrin, Trappsol hpb

Molecular Formula

C₆₃H₁₁₂O₄₂

Molecular Weight

1541.5 g/mol

InChI Key

ODLHGICHYURWBS-LKONHMLTSA-N

Derivative of beta-cyclodextrin that is used as an excipient for steroid drugs and as a lipid chelator.

1 2D Structure

Hydroxypropyl-Beta Cyclodextrin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(2-hydroxypropoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

2.1.2 InChI

InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1

2.1.3 InChI Key

ODLHGICHYURWBS-LKONHMLTSA-N

2.1.4 Canonical SMILES

CC(COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O

2.1.5 Isomeric SMILES

CC(COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2 Hydroxypropyl Beta Cyclodextrin

2. 2 Hydroxypropyl-beta-cyclodextrin

3. 2-hydroxypropyl-beta-cyclodextrin

4. Beta Hydroxypropylcyclodextrin

5. Beta-hydroxypropylcyclodextrin

6. Betadex, Hydroxypropyl

7. Hp-beta-cd

8. Hpbetacd

9. Hydroxypropyl Beta Cyclodextrin

10. Hydroxypropyl Betadex

11. Hydroxypropyl-beta-cyclodextrin

2.2.2 Depositor-Supplied Synonyms

1. 107745-73-3

2. Hp-beta-cd

3. 2-hydroxypropyl-

4. A-cyclodextrin

5. 6a,6b,6c,6d,6e,6f,6g-heptakis-o-(2-hydroxypropyl)-beta-cyclodextrin

6. Trappsol Hpb

7. Hydroxypropylbetadex

8. Thpb

9. Hydroxypropyl-beta-cyclodextri

10. Hydroxypropyl-beta Cyclodextrin

11. Chembl577294

12. Dtxsid401017375

13. .beta.-cyclodextrin, 6a,6b,6c,6d,6e,6f,6g-heptakis-o-(2-hydroxypropyl)-

14. 6a,6b,6c,6d,6e,6f,6g-heptakis-o-(2-hydroxypropyl)-beta-cyclodextrinr

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₆₃H₁₁₂O₄₂
Molecular Weight	1541.5 g/mol
XLogP3	-13
Hydrogen Bond Donor Count	21
Hydrogen Bond Acceptor Count	42
Rotatable Bond Count	28
Exact Mass	1540.6628176 g/mol
Monoisotopic Mass	1540.6628176 g/mol
Topological Polar Surface Area	619 Å²
Heavy Atom Count	105
Formal Charge	0
Complexity	2010
Isotope Atom Count	0
Defined Atom Stereocenter Count	35
Undefined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Excipients

Usually inert substances added to a prescription in order to provide suitable consistency to the dosage form. These include binders, matrix, base or diluent in pills, tablets, creams, salves, etc. (See all compounds classified as Excipients.)

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